2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid

C37H45N9O4 — CID 139546109

IUPAC2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(CCCOCCc2ccc(N3CCN(CC(=O)O)CC3)nc2)c1
InChIInChI=1S/C37H45N9O4/c38-37-33(21-32(41-42-37)31-5-1-2-6-34(31)47)45-23-29-8-9-30(24-45)46(29)28-11-13-39-27(20-28)4-3-18-50-19-12-26-7-10-35(40-22-26)44-16-14-43(15-17-44)25-36(48)49/h1-2,5-7,10-11,13,20-22,29-30,47H,3-4,8-9,12,14-19,23-25H2,(H2,38,42)(H,48,49)
InChIKeyOUULBOJQLAODKR-UHFFFAOYSA-N
MW679.83 g/mol
LogP3.48
Rot. Bonds13

About 2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid

2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 139546109) has the molecular formula C37H45N9O4 and a molecular weight of 679.83 g/mol. Its IUPAC name is 2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid
PubChem CID139546109
Molecular FormulaC37H45N9O4
Molecular Weight679.83 g/mol
Exact Mass679.36
IUPAC Name2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(CCCOCCc2ccc(N3CCN(CC(=O)O)CC3)nc2)c1
InChIInChI=1S/C37H45N9O4/c38-37-33(21-32(41-42-37)31-5-1-2-6-34(31)47)45-23-29-8-9-30(24-45)46(29)28-11-13-39-27(20-28)4-3-18-50-19-12-26-7-10-35(40-22-26)44-16-14-43(15-17-44)25-36(48)49/h1-2,5-7,10-11,13,20-22,29-30,47H,3-4,8-9,12,14-19,23-25H2,(H2,38,42)(H,48,49)
InChIKeyOUULBOJQLAODKR-UHFFFAOYSA-N
XLogP3.48
TPSA157.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.83
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid (CID 139546109) is 2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(CCCOCCc2ccc(N3CCN(CC(=O)O)CC3)nc2)c1.
What is the InChIKey of 2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The InChIKey is OUULBOJQLAODKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N9O4/c38-37-33(21-32(41-42-37)31-5-1-2-6-34(31)47)45-23-29-8-9-30(24-45)46(29)28-11-13-39-27(20-28)4-3-18-50-19-12-26-7-10-35(40-22-26)44-16-14-43(15-17-44)25-36(48)49/h1-2,5-7,10-11,13,20-22,29-30,47H,3-4,8-9,12,14-19,23-25H2,(H2,38,42)(H,48,49).
What are the key properties of 2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid?
2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 679.83 g/mol, XLogP of 3.48, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 139546109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).